MMsINC Database Search


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MMsINC code: MMs02769989

Type: Neutral
Formula: C₂₂H₂₄O₂S₃

SMILES:

s1c(ccc1C(C)(C)c1sc(cc1)C(=O)C)C(C)(C)c1sc(cc1)C(=O)C

InChI:

InChI=1/C22H24O2S3/c1-13(23)15-7-9-17(25-15)21(3,4)19-11-12-20(27-19)22(5,6)18-10-8-16(26-18)14(2)24/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.37 kcal/mol

Physical Properties
Molecular Weight: 416.63 g/mol	logS: -6.30113	SlogP: 6.9281	Reactive groups: 0

Topological Properties
Globularity: 0.180612	Sterimol/B1: 2.13831	Sterimol/B2: 4.85399	Sterimol/B3: 5.39509
Sterimol/B4: 8.77446	Sterimol/L: 17.604

Surface and Volume Properties
Accessible surface: 668.517	Positive charged surface: 352.377	Negative charged surface: 316.14	Volume: 394.625
Hydrophobic surface: 515.814	Hydrophilic surface: 152.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.